N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide

C29H27F3N6O2 — CID 59133084

IUPACN-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide
SMILESNc1nccn2c(C3CCC(CNC(=O)c4cccc(OC(F)(F)F)c4)CC3)nc(-c3cc4ccccc4[nH]3)c12
InChIInChI=1S/C29H27F3N6O2/c30-29(31,32)40-21-6-3-5-20(14-21)28(39)35-16-17-8-10-18(11-9-17)27-37-24(25-26(33)34-12-13-38(25)27)23-15-19-4-1-2-7-22(19)36-23/h1-7,12-15,17-18,36H,8-11,16H2,(H2,33,34)(H,35,39)
InChIKeyJUCWBESSCVAEAX-UHFFFAOYSA-N
MW548.57 g/mol
LogP6.06
Rot. Bonds6

About N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide

N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide (PubChem CID 59133084) has the molecular formula C29H27F3N6O2 and a molecular weight of 548.57 g/mol. Its IUPAC name is N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide
PubChem CID59133084
Molecular FormulaC29H27F3N6O2
Molecular Weight548.57 g/mol
Exact Mass548.21
IUPAC NameN-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide
SMILESNc1nccn2c(C3CCC(CNC(=O)c4cccc(OC(F)(F)F)c4)CC3)nc(-c3cc4ccccc4[nH]3)c12
InChIInChI=1S/C29H27F3N6O2/c30-29(31,32)40-21-6-3-5-20(14-21)28(39)35-16-17-8-10-18(11-9-17)27-37-24(25-26(33)34-12-13-38(25)27)23-15-19-4-1-2-7-22(19)36-23/h1-7,12-15,17-18,36H,8-11,16H2,(H2,33,34)(H,35,39)
InChIKeyJUCWBESSCVAEAX-UHFFFAOYSA-N
XLogP6.06
TPSA110.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.57
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide?
The IUPAC name of N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide (CID 59133084) is N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide is Nc1nccn2c(C3CCC(CNC(=O)c4cccc(OC(F)(F)F)c4)CC3)nc(-c3cc4ccccc4[nH]3)c12.
What is the InChIKey of N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide?
The InChIKey is JUCWBESSCVAEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O2/c30-29(31,32)40-21-6-3-5-20(14-21)28(39)35-16-17-8-10-18(11-9-17)27-37-24(25-26(33)34-12-13-38(25)27)23-15-19-4-1-2-7-22(19)36-23/h1-7,12-15,17-18,36H,8-11,16H2,(H2,33,34)(H,35,39).
What are the key properties of N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide?
N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide has a molecular weight of 548.57 g/mol, XLogP of 6.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 59133084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).